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Compound Detail

CHEMBL508617

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COc1ccc(C(=C(F)F)c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508617
Phase Preclinical
Structure Type MOL
InChI Key MBCRBMZSBBOEIB-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
4.08
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F2O5
MW 352.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.25

Activity Summary

IC50 8 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K-562R
CHEMBL4296447
 IC50 9.7 9.7 0.2 1
U-87 MG
CHEMBL614247
 IC50 9.52 9.52 0.3 1
MCF7
CHEMBL387
 IC50 9.22 9.22 0.6 1
A549
CHEMBL392
 IC50 8.7 8.7 2.0 1
HCT-116
CHEMBL394
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.7 7.15 2.0 2
K562
CHEMBL385
 IC50 8.66 8.66 2.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 64.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K-562R IC50 = 0.2 nM 9.7 Antiproliferative activity against human K562R cells after 72 hrs by resazurin-b... 29202409
U-87 MG IC50 = 0.3 nM 9.52 Antiproliferative activity against human U87 cells after 72 hrs by resazurin-bas... 29202409
MCF7 IC50 = 0.6 nM 9.22 Antiproliferative activity against human MCF7 cells after 72 hrs by resazurin-ba... 29202409
HCT-116 IC50 = 2.0 nM 8.7 Antiproliferative activity against human HCT116 cells after 72 hrs by resazurin-... 29202409
A549 IC50 = 2.0 nM 8.7 Antiproliferative activity against human A549 cells after 72 hrs by resazurin-ba... 29202409
Unchecked IC50 = 2.0 nM 8.7 Inhibition of sheep brain tubulin polymerization assessed as reduction in rate o... 29202409
K562 IC50 = 2.2 nM 8.66 Antiproliferative activity against human K562 cells after 72 hrs by resazurin-ba... 29202409
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of tubulin polymerization assessed as blockade of microtubule assembl... 19530698

Literature References

PubMed DOI Target Context # Activities
29202409 10.1016/j.ejmech.2017.11.055 ADMET 4
19530698 10.1021/jm900321u NCI-H460 1
19530698 10.1021/jm900321u Unchecked 1
19530698 10.1021/jm900321u HCT-116 1
29202409 10.1016/j.ejmech.2017.11.055 HCT-116 1
29202409 10.1016/j.ejmech.2017.11.055 A549 1
29202409 10.1016/j.ejmech.2017.11.055 K562 1
29202409 10.1016/j.ejmech.2017.11.055 U-87 MG 1
29202409 10.1016/j.ejmech.2017.11.055 MCF7 1
29202409 10.1016/j.ejmech.2017.11.055 K-562R 1
29202409 10.1016/j.ejmech.2017.11.055 Unchecked 1

Data from ChEMBL 36 via Core Engine